N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-(3-morpholin-4-ylpropoxy)benzamide

C25H28ClFN4O3 — CID 156902275

IUPACN-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-(3-morpholin-4-ylpropoxy)benzamide
SMILESCc1nn(-c2ccc(NC(=O)c3ccc(OCCCN4CCOCC4)cc3)cc2F)c(C)c1Cl
InChIInChI=1S/C25H28ClFN4O3/c1-17-24(26)18(2)31(29-17)23-9-6-20(16-22(23)27)28-25(32)19-4-7-21(8-5-19)34-13-3-10-30-11-14-33-15-12-30/h4-9,16H,3,10-15H2,1-2H3,(H,28,32)
InChIKeyMXRFXZBFEZSOFI-UHFFFAOYSA-N
MW486.98 g/mol
LogP4.64
Rot. Bonds8

About N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-(3-morpholin-4-ylpropoxy)benzamide

N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-(3-morpholin-4-ylpropoxy)benzamide (PubChem CID 156902275) has the molecular formula C25H28ClFN4O3 and a molecular weight of 486.98 g/mol. Its IUPAC name is N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-(3-morpholin-4-ylpropoxy)benzamide.

Molecular Properties

Compound NameN-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-(3-morpholin-4-ylpropoxy)benzamide
PubChem CID156902275
Molecular FormulaC25H28ClFN4O3
Molecular Weight486.98 g/mol
Exact Mass486.18
IUPAC NameN-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-(3-morpholin-4-ylpropoxy)benzamide
SMILESCc1nn(-c2ccc(NC(=O)c3ccc(OCCCN4CCOCC4)cc3)cc2F)c(C)c1Cl
InChIInChI=1S/C25H28ClFN4O3/c1-17-24(26)18(2)31(29-17)23-9-6-20(16-22(23)27)28-25(32)19-4-7-21(8-5-19)34-13-3-10-30-11-14-33-15-12-30/h4-9,16H,3,10-15H2,1-2H3,(H,28,32)
InChIKeyMXRFXZBFEZSOFI-UHFFFAOYSA-N
XLogP4.64
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-(3-morpholin-4-ylpropoxy)benzamide?
The IUPAC name of N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-(3-morpholin-4-ylpropoxy)benzamide (CID 156902275) is N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-(3-morpholin-4-ylpropoxy)benzamide.
What is the SMILES notation for N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-(3-morpholin-4-ylpropoxy)benzamide?
The canonical SMILES for N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-(3-morpholin-4-ylpropoxy)benzamide is Cc1nn(-c2ccc(NC(=O)c3ccc(OCCCN4CCOCC4)cc3)cc2F)c(C)c1Cl.
What is the InChIKey of N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-(3-morpholin-4-ylpropoxy)benzamide?
The InChIKey is MXRFXZBFEZSOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O3/c1-17-24(26)18(2)31(29-17)23-9-6-20(16-22(23)27)28-25(32)19-4-7-21(8-5-19)34-13-3-10-30-11-14-33-15-12-30/h4-9,16H,3,10-15H2,1-2H3,(H,28,32).
What are the key properties of N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-(3-morpholin-4-ylpropoxy)benzamide?
N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-(3-morpholin-4-ylpropoxy)benzamide has a molecular weight of 486.98 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-(3-morpholin-4-ylpropoxy)benzamide is sourced from PubChem (CID 156902275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).